Physics

Semiconductor

Mixing (physics)

Fock space

Density functional theory

Dielectric

Composite material

Hybrid functional

Materials science

Range (aeronautics)

Condensed matter physics

Quantum mechanics

Dielectric function

Optoelectronics

Physical Review Materials

We present a general scheme of range-separated hybrid functionals in which the mixing parameters of Fock exchange are fully nonempirical and determined solely from the dielectric function. We show that the full dielectric dependence leads to an unscreened Fock exchange in the short range, while in the long range the Fock exchange is correctly screened by the macroscopic dielectric constant. The range separation is obtained by fitting to the calculated static dielectric function in the long-wavelength limit. The resulting hybrid functional accurately accounts for electronic and structural properties of various semiconductors and insulators spanning a wide range of band gaps.

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators